Commits · d59f19e455743512096651b1716bc7933bfb097b · tsoc / openmm

03 Aug, 2019 1 commit
- Throw PSF warning only in serious cases · d59f19e4
  Andreas Krämer authored Aug 02, 2019
```
when the number of molecules does not agree
with the number of holders.
```
  d59f19e4
02 Aug, 2019 2 commits
- added fixes for issue #2353 · f38da875
  Andreas Krämer authored Aug 02, 2019
  
  f38da875
- added broken tests for issue #2353 · 59dfbc18
  Andreas Krämer authored Aug 02, 2019
  
  59dfbc18
01 Aug, 2017 2 commits
- Merge pull request #1866 from peastman/append · 18a7cac0
  peastman authored Aug 01, 2017
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Fixed error appending to DCD files
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  18a7cac0
- Fixed error appending to DCD files · 28f66d32
  peastman authored Aug 01, 2017
  
  28f66d32
21 Jul, 2017 2 commits
- Merge pull request #1861 from peastman/periodiccv · 24dd6efa
  peastman authored Jul 21, 2017
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Fixed an incorrect exception in CustomCVForce
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  24dd6efa
- Fixed an incorrect exception in CustomCVForce · 6520515f
  peastman authored Jul 21, 2017
  
  6520515f
19 Jul, 2017 1 commit
- Merge pull request #1858 from peastman/localcoordinates · 0827ad50
  peastman authored Jul 19, 2017
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LocalCoordinatesSite can depend on arbitary number of particles
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  0827ad50
18 Jul, 2017 2 commits
- ForceField supports LocalCoordinatesSite depending on arbitrary particles · ea7f44b2
  peastman authored Jul 18, 2017
  
  ea7f44b2
- CUDA implementation of LocalCoordinatesSite depending on arbitrary particles · b2222de3
  Peter Eastman authored Jul 18, 2017
  
  b2222de3
17 Jul, 2017 1 commit
- OpenCL implementation of LocalCoordinatesSite depending on arbitrary particles · 80c223a8
  peastman authored Jul 17, 2017
  
  80c223a8
14 Jul, 2017 1 commit
- API and reference implementation of LocalCoordinatesSite depending on arbitrary particles · 26809372
  peastman authored Jul 14, 2017
  
  26809372
10 Jul, 2017 1 commit
- Merge pull request #1853 from peastman/updatecontextstate · 15b9fb48
  peastman authored Jul 10, 2017
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CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them
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  15b9fb48
03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
28 Jun, 2017 3 commits
- Merge pull request #1850 from peastman/customgb · feb79f77
  peastman authored Jun 28, 2017
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Fixed bug in CustomGBForce
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  feb79f77
- Fixed bug in CustomGBForce · b2e9b5ac
  Peter Eastman authored Jun 28, 2017
  
  b2e9b5ac
- Merge pull request #1837 from peastman/cv · 7cdd6d16
  peastman authored Jun 28, 2017
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Created CustomCVForce
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  7cdd6d16
22 Jun, 2017 7 commits
- Merge pull request #1842 from peastman/gl · ad5cc98c
  peastman authored Jun 22, 2017
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Fixed compilation error on travis
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  ad5cc98c
- Fixed syntax error · 1d448f25
  peastman authored Jun 22, 2017
  
  1d448f25
- Another attempt at fixing compilation error on travis · 3e3fdf25
  peastman authored Jun 22, 2017
  
  3e3fdf25
- Fixed compilation error on travis · 49c90bb3
  peastman authored Jun 22, 2017
  
  49c90bb3
- Merge pull request #1841 from peastman/correction · 5d0dfb10
  peastman authored Jun 22, 2017
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Optimized computing long range correction for CustomNonbondedForce
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  5d0dfb10
- Merge pull request #1839 from peastman/sum · c992d2c9
  peastman authored Jun 22, 2017
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Improved performance of computing sums with CustomIntegrator
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  c992d2c9
- Optimized computing long range correction for CustomNonbondedForce · 751f9c1f
  peastman authored Jun 22, 2017
  
  751f9c1f
19 Jun, 2017 5 commits
- Improved performance of computing sums with CustomIntegrator · ffddfb86
  Peter Eastman authored Jun 19, 2017
  
  ffddfb86
- Sum energy on the GPU · 711c3a5a
  Peter Eastman authored Jun 19, 2017
  
  711c3a5a
- Fixed Python API for CustomCVForce · d4fcab2a
  Peter Eastman authored Jun 19, 2017
  
  d4fcab2a
- Merge pull request #1838 from mohebifar/patch-1 · 3a356e24
  peastman authored Jun 19, 2017
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Fix a typo that was preventing an error from being raised
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  3a356e24
- Fix a typo that was preventing an error from being raised · 1be1654f
  Mohamad Mohebifar authored Jun 19, 2017
  
  1be1654f
16 Jun, 2017 3 commits
- Added CustomCVForce to manual · 03a2eec0
  Peter Eastman authored Jun 16, 2017
  
  03a2eec0
- Serialization for CustomCVForce · f803ce45
  Peter Eastman authored Jun 16, 2017
  
  f803ce45
- CUDA implementation of CustomCVForce · f995aceb
  Peter Eastman authored Jun 16, 2017
  
  f995aceb
15 Jun, 2017 1 commit
- Completed OpenCL implementation of CustomCVForce · aee84c82
  peastman authored Jun 15, 2017
  
  aee84c82
14 Jun, 2017 2 commits
- Merge pull request #1821 from jchodera/sphinx · 93742ae3
  peastman authored Jun 14, 2017
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Pin sphinx to 1.5.6 because 1.6.x breaks things
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  93742ae3
- Began creating OpenCL implementation of CustomCVForce · 48378da7
  peastman authored Jun 14, 2017
  
  48378da7
08 Jun, 2017 1 commit
- Reference implementation of CustomCVForce · 70cfae96
  peastman authored Jun 08, 2017
  
  70cfae96
07 Jun, 2017 1 commit
- Created API for CustomCVForce · 74b4d450
  peastman authored Jun 07, 2017
  
  74b4d450
30 May, 2017 1 commit
- Merge pull request #1826 from peastman/optimizeintegrator · 66bc28f5
  peastman authored May 30, 2017
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CustomIntegrator avoids unnecessary force/energy computations
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  66bc28f5
26 May, 2017 2 commits
- Merge pull request #1827 from peastman/appveyor · fb607c7f
  peastman authored May 26, 2017
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[WIP] Fix failures on appveyor
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  fb607c7f
- Fix failures on appveyor · 78a7ae23
  Peter Eastman authored May 26, 2017
  
  78a7ae23